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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:18 UTC

Update Date

2021-09-14 15:45:11 UTC

HMDB ID

HMDB0012224

Secondary Accession Numbers

HMDB12224

Metabolite Identification

Common Name

Emopamil

Description

Emopamil, also known as levemopamil, belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. In humans, emopamil is involved in the metabolic disorder called the child syndrome pathway. Emopamil has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make emopamil a potential biomarker for the consumption of these foods. Emopamil is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Emopamil.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0254047
     RDKit          3D
Levemopamil
 55 56  0  0  0  0  0  0  0  0999 V2000
   -4.0147   -1.3147    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.2065    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.5035   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.1433    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.2466    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.3518    2.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4052   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.5416   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.7404    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.6150   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.9892   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0867   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.3619    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.1893    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -0.5487    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.0323    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    1.2174   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    1.9529   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    1.4324   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.2258    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.9302    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    2.9400    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.2053    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.4913   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.4919   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -2.1825    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.3864    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.4423    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.9875    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -2.6282   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.2632   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -1.1257   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4492   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.5117   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.1564   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.5190   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.2660    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.2409    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.3116   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.2806    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -3.5752    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.8960   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3436   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.0253    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.5349    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5247    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -0.6664    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    1.5947   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.9475   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    2.0419   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.7750    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    3.5098    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    4.0015    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    2.7316   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.9590   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END


  Mrv0541 02241203512D          

 25 26  0  0  0  0            999 V2000
   12.7731   -9.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880   -9.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7695   -8.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500   -9.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649  -10.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2030   -9.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4846   -8.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -8.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827  -11.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500  -11.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9145   -9.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350  -10.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -9.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3445   -9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -8.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595   -9.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7676   -9.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826   -9.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7711  -10.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1941   -9.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4860  -11.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1976  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  3  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 15  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012224

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3

> <INCHI_KEY>
DWAWDSVKAUWFHC-UHFFFAOYSA-N

> <FORMULA>
C23H30N2

> <MOLECULAR_WEIGHT>
334.4977

> <EXACT_MASS>
334.24089897

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.652034759395164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.673870883666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.758168814824385

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
106.79509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emopamil

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254047
     RDKit          3D
Levemopamil
 55 56  0  0  0  0  0  0  0  0999 V2000
   -4.0147   -1.3147    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.2065    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.5035   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.1433    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.2466    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.3518    2.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4052   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.5416   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.7404    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.6150   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.9892   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0867   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.3619    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.1893    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -0.5487    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.0323    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    1.2174   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    1.9529   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    1.4324   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.2258    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.9302    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    2.9400    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.2053    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.4913   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.4919   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -2.1825    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.3864    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.4423    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.9875    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -2.6282   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.2632   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -1.1257   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4492   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.5117   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.1564   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.5190   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.2660    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.2409    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.3116   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.2806    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -3.5752    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.8960   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3436   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.0253    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.5349    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5247    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -0.6664    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    1.5947   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.9475   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    2.0419   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.7750    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    3.5098    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    4.0015    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    2.7316   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.9590   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.843 -17.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.521 -18.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.178 -18.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.836 -16.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.254 -19.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.187 -17.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.521 -20.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.512 -17.687   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.171 -15.371   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.508 -15.384   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      24.234 -20.729   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      19.852 -18.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.187 -20.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.840 -18.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.852 -20.004   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      29.175 -17.681   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      30.510 -18.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.175 -16.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.844 -17.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.166 -18.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.501 -17.662   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.173 -19.965   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.829 -18.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.507 -20.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.836 -19.959   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8                                                       
CONECT    4    1    9   10                                                  
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6   15                                                       
CONECT   13    7   15                                                       
CONECT   14    8   16                                                       
CONECT   15   12   13                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   25                                                       
CONECT   25   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0254047
HETATM    1  C1  UNL     1      -4.015  -1.315   1.500  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.048  -1.206   0.307  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.797  -1.504  -0.935  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.371   0.143   0.364  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.639   0.247   1.622  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.072   0.352   2.663  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.470   0.405  -0.790  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.355  -0.542  -1.044  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.639  -0.740   0.035  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.706  -1.615  -0.257  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.448  -2.989  -0.425  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.956  -1.087  -0.631  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.531  -0.362   0.597  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.881   0.189   0.297  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.027  -0.549   0.570  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.283  -0.032   0.292  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.411   1.217  -0.259  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.280   1.953  -0.531  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.015   1.432  -0.250  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.433   1.226   0.351  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.638   1.930   1.507  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.612   2.940   1.557  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.349   3.205   0.434  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.128   2.491  -0.709  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.160   1.492  -0.750  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.660  -2.183   1.388  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.614  -0.386   1.584  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.401  -1.442   2.399  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.284  -1.987   0.496  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.912  -2.628  -0.979  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.229  -1.263  -1.856  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.842  -1.126  -0.931  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.061   1.449  -0.621  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.115   0.512  -1.702  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.165  -0.156  -1.981  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.805  -1.519  -1.336  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.088  -1.266   0.899  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.952   0.241   0.440  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.381  -3.312  -1.488  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.577  -3.281   0.175  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.314  -3.575   0.017  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.697  -1.896  -0.903  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.932  -0.344  -1.433  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.618  -1.025   1.468  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.908   0.535   0.846  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.937  -1.525   0.997  1.00  0.00           H  
HETATM   47  H22 UNL     1       8.137  -0.666   0.530  1.00  0.00           H  
HETATM   48  H23 UNL     1       8.396   1.595  -0.465  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.382   2.947  -0.960  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.143   2.042  -0.475  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.099   1.775   2.425  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.799   3.510   2.453  1.00  0.00           H  
HETATM   53  H28 UNL     1      -6.130   4.001   0.471  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.728   2.732  -1.571  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.038   0.959  -1.714  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    7   20
CONECT    5    6    6    6
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   12
CONECT   11   39   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   15   19
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   50
CONECT   20   21   21   25
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   55
END

HMDB0254047
     RDKit          3D
Levemopamil
 55 56  0  0  0  0  0  0  0  0999 V2000
   -4.0147   -1.3147    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.2065    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.5035   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.1433    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.2466    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.3518    2.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4052   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.5416   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.7404    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.6150   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.9892   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0867   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.3619    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.1893    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -0.5487    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.0323    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    1.2174   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    1.9529   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    1.4324   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.2258    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.9302    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    2.9400    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.2053    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.4913   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.4919   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -2.1825    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.3864    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.4423    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.9875    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -2.6282   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.2632   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -1.1257   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4492   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.5117   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.1564   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.5190   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.2660    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.2409    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.3116   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.2806    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -3.5752    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.8960   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3436   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.0253    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.5349    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5247    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -0.6664    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    1.5947   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.9475   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    2.0419   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.7750    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    3.5098    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    4.0015    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    2.7316   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.9590   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Isopropyl-5(methylphen-ethylamino)-2-phenylvaleronitrile hydrochloride	MeSH
Emopamil, (+)-isomer	MeSH
Emopamil, (+-)-isomer	MeSH
Emopamil, (-)-isomer	MeSH
Levemopamil	MeSH
(+-)Emopamil	HMDB
2-Isopropyl-5-(methylphenethylamino)-2-phenylvaleronitrile	HMDB

Chemical Formula

C₂₃H₃₀N₂

Average Molecular Weight

334.4977

Monoisotopic Molecular Weight

334.24089897

IUPAC Name

5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile

Traditional Name

emopamil

CAS Registry Number

78370-13-5

SMILES

CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3

InChI Key

DWAWDSVKAUWFHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Phenylpropane
Phenethylamine
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic amino compound (CHEBI:34736 )
benzenes (CHEBI:34736 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	5.41	ALOGPS
logP	5.67	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.8 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.326	31661259
DarkChem	[M-H]-	173.003	31661259
DeepCCS	[M+H]+	181.264	30932474
DeepCCS	[M-H]-	178.714	30932474
DeepCCS	[M-2H]-	212.804	30932474
DeepCCS	[M+Na]+	189.094	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.91 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8085 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emopamil	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1	3134.1	Standard polar	33892256
Emopamil	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1	2568.0	Standard non polar	33892256
Emopamil	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1	2514.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Emopamil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-2920000000-0f8171ce72f986b50786	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emopamil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emopamil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emopamil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 10V, Positive-QTOF	splash10-000i-0019000000-d9c7d51dae7992aa00a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 20V, Positive-QTOF	splash10-0aor-0965000000-5bfe006a62e00aaa4fc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 40V, Positive-QTOF	splash10-0a4i-4910000000-8940118c0a757a892d40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 10V, Negative-QTOF	splash10-001i-0009000000-5fe73ce9eb9cb8343db2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 20V, Negative-QTOF	splash10-001i-0159000000-808f91c86725a4d6aed0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 40V, Negative-QTOF	splash10-0h03-6980000000-ccf42091fa8bd0c2bcd5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 10V, Negative-QTOF	splash10-001i-0009000000-9e4a9bcc27e0f5a394fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 20V, Negative-QTOF	splash10-0zfr-1409000000-155b5a96fe7dc4131573	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 40V, Negative-QTOF	splash10-0v00-7961000000-96e27f3a3d6a635303cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 10V, Positive-QTOF	splash10-000i-0009000000-98191f36d1ba8f7048cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 20V, Positive-QTOF	splash10-0k9f-2943000000-a413b68727271996ef3e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emopamil 40V, Positive-QTOF	splash10-0a4i-1900000000-5cb962fe8b2f1f9cb59d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028868

KNApSAcK ID

Not Available

Chemspider ID

64360

KEGG Compound ID

C13766

BioCyc ID

CPD-4543

BiGG ID

Not Available

Wikipedia Link

Emopamil

METLIN ID

Not Available

PubChem Compound

71225

PDB ID

Not Available

ChEBI ID

388533

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Emopamil (HMDB0012224)

MOL for HMDB0012224 (Emopamil)

3D MOL for HMDB0012224 (Emopamil)

3D SDF for HMDB0012224 (Emopamil)

3D-SDF for HMDB0012224 (Emopamil)

PDB for HMDB0012224 (Emopamil)

3D PDB for HMDB0012224 (Emopamil)

SMILES for HMDB0012224 (Emopamil)

INCHI for HMDB0012224 (Emopamil)

Structure for HMDB0012224 (Emopamil)

3D Structure for HMDB0012224 (Emopamil)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra